Dear all I could resolve my problem by selecting the other possible origin (translated by (1/4, 1/4, 1/4) for Cu2O. But (being not really a crystallographer) this confuses me a bit. In my understanding, origin 1 or 2 give just two alternate description of the same structure. It may be more or less convenient to choose one or the other because both describe the identical structure. Intensities on the other hand are real physical properties. Why are they affected by the (free) choice of the origin? Also, VESTA gives me the opposite pattern than GSASII for the two different choices of the origin i.e. I get differing pattern for both choices of the origin.
thanks for any clarification -- Dr. Ivo Alxneit Catalysis for Energy Group Bioenergy and Catalysis Laboratory phone: +41 56 310 4092 Paul Scherrer Institute fax: +41 56 310 2688 CH-5232 Villigen gnupg key: 0x515E30C7 Switzerland https://www.psi.ch/ceg/
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